GENERAL INFO

Title: 000253154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -383.606864166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0216 -1.8821 -0.5294 1.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3503 -50.5402 -39.8257 0.0628 1.8226 4.4724

JOB |

Energies

Energy Value Units
SCF Done: -383.606794326 Eh
Zero-point correction 0.141978 Eh
Thermal correction to Energy 0.150916 Eh
Thermal correction to Enthalpy 0.151860 Eh
Thermal correction to Gibbs Free Energy 0.108502 Eh
Sum of electronic and zero-point Energies -383.464817 Eh
Sum of electronic and thermal Energies -383.455879 Eh
Sum of electronic and thermal Enthalpies -383.454934 Eh
Sum of electronic and thermal Free Energies -383.498293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8175 -1.7199 -0.4436 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4739 -48.8464 -39.6236 -2.8489 3.4749 3.9640

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